Jump to content
Main menu
Main menu
move to sidebar
hide
Navigation
Main page
Recent changes
Random page
Help about MediaWiki
Special pages
WebChemistry Wiki
Search
Search
Appearance
Create account
Log in
Personal tools
Create account
Log in
Pages for logged out editors
learn more
Contributions
Talk
Editing
ChargeCalculator:CMD Version
(section)
Page
Discussion
English
Read
Edit
View history
Tools
Tools
move to sidebar
hide
Actions
Read
Edit
View history
General
What links here
Related changes
Page information
Appearance
move to sidebar
hide
Warning:
You are not logged in. Your IP address will be publicly visible if you make any edits. If you
log in
or
create an account
, your edits will be attributed to your username, along with other benefits.
Anti-spam check. Do
not
fill this in!
== Output Description == === General Structure === * '''[WorkingDirectory]''' - ''Working directory of the application.'' :* '''result''' - ''Contains the result of the computation.'' :: '''log.txt''' - ''Contains the console output of the application.'' :: '''status.json''' - ''Contains general information of the computation (running time, version, etc.).'' === Charges Specific Structure === * '''result''' - ''Folder with computation result.'' :* '''charges''' - ''Folder with computed charges'' ::* '''<source>''' - ''A folder for each charge source'' :::* '''mol2''' - ''Folder with structures in MOL2 format'' :::* '''pqr''' - ''Folder with structures in PQR format'' :::* '''wprop''' - ''Folder with results in WPROP format - a list of pairs of atom serial numbers and values of atomic charges <Atom Id> <Charge>'' :::* '''computation_setup.json''' - ''File describing the setup of the calculation'' ::: '''<molecule>_allcharges.csv''' - ''CSV file for each molecule with all computed charges'' :* '''statistics''' - ''Folder with statistics about the computed charges'' ::* '''Atoms''' - ''Statistics data for each molecule, calculated at atomic level resolution'' :::* '''mol2''' - ''Folder with structures in MOL2 format'' :::* '''csv''' - ''Folder - for each molecule, a CSV file with all computed atomic charges'' :::* '''correlations''' - ''Folder - for each molecule, a CSV file with correlation statistics between all computed atomic charges'' :::* '''properties''' - ''Folder with statistics based on several specific properties of atoms'' ::* '''Residues''' - ''Statistics data for each molecule, calculated at the residue level resolution - only present if the input file contained relevant residue information'' :::* '''mol2''' - ''Folder with mock structures in MOL2 format, where each atom represents a single residue'' :::* '''csv''' - ''Folder - for each molecule, a CSV file with all computed residue charges'' :::* '''correlations''' - ''Folder - for each molecule, a CSV file with correlation statistics between all computed residue charges'' :::* '''properties''' - ''Folder with statistics based on several specific properties of residues'' :* '''json''' - ''All data for each molecule in JSON format'' ::: '''<molecule>.json''' - ''Entry for each molecule'' :* '''logs''' - ''Folder with computation logs'' ::: '''<molecule>_log.csv ''' - ''A log entry for each molecule that includes execution time, warnings, etc.'' :: '''Sets.xml''' - ''Parameter sets used for the computation'' :: '''Summary_<date:year-month-day>_<time:hour-minute>.json''' - ''Summary information about the entire computation, date/time is in universal time'' === Specific File Descriptions === This section contains detailed descriptions of selected specific files. ==== <span id='json folder_description'>json folder</span> ==== JSON files from this folder can be deserialized to the type `WebChemistry.Charges.Service.DataModel.ChargesServiceStructureData` available in the .NET library WebChemistry.Charges.Service.DataModel.dll included with the program.
Summary:
Please note that all contributions to WebChemistry Wiki may be edited, altered, or removed by other contributors. If you do not want your writing to be edited mercilessly, then do not submit it here.
You are also promising us that you wrote this yourself, or copied it from a public domain or similar free resource (see
WebChemistry Wiki:Copyrights
for details).
Do not submit copyrighted work without permission!
Cancel
Editing help
(opens in new window)
Search
Search
Editing
ChargeCalculator:CMD Version
(section)
Add topic